Here you can download some compounds, comprising several activity classes, in the appropriate format (mol2) to test the similarity searching tool.
1. Choose Query Compound
You can upload any compound from the following list as a query compound (that is, first download it to your machine, then upload it to the web form):
Activity Class 1 - Serotonin Receptor (5HT3) Ligands
Activity Class 2 - Angiotensin Converting Enzyme (ACE) Inhibitors
2. Download Library
This library contains seven 5HT3 ligands, four ACE inhibitors and 20 other compounds. The list of "other" compounds comprises a diverse set of structures such as amino acids (cysteine), antibiotics (erythromycin, ciprofloxacin), immunosuppresants (cyclosporin,rapamycin), hormones and neurotransmitters (serotonin, L-DOPA, nandrolone), chemicals (benzene, methanol) and other compounds (caffeine, blebbistatin).
For each of the active structures selected above, a different ranking of the library is obtained. Generally, more compounds which belong to the same active class as the query are expected at the top of the ranked library.
download mol2 library
3. Go back to the start page and upload the structures. Happy searching!